CID 11390037

3-(4-chlorophenyl)-3-hydroxypropanoic acid

Structural Information

Molecular Formula
C9H9ClO3
SMILES
C1=CC(=CC=C1C(CC(=O)O)O)Cl
InChI
InChI=1S/C9H9ClO3/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8,11H,5H2,(H,12,13)
InChIKey
NRRQHJBZRHOVAO-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

200.02402 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.031296 137.9
[M+Na]+ 223.013238 145.9
[M-H]- 199.016744 139.1
[M+NH4]+ 218.057843 156.6
[M+K]+ 238.987178 142.1
[M+H-H2O]+ 183.021280 133.8
[M+HCOO]- 245.022221 153.9
[M+CH3COO]- 259.037871 178.1
[M+Na-2H]- 220.998686 141.6
[M]+ 200.02347142 138.9
[M]- 200.02456858 138.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe